ISDA: 5QRW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NYV

IUPAC Name: 1-(propan-2-yl)-1H-imidazole-4-sulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]cn1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

InChI Key: RAXXELZNTBOGNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H11 N3 O2 S

Molecular weight: 189.235

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-(propan-2-yl)-1H-imidazole-4-sulfonamide
OpenEye OEToolkits	2.0.6	1-propan-2-ylimidazole-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1(cnc(S(N)(=O)=O)c1)C(C)C
InChI	InChI	1.03	InChI=1S/C6H11N3O2S/c1-5(2)9-3-6(8-4-9)12(7,10)11/h3-5H,1-2H3,(H2,7,10,11)
InChIKey	InChI	1.03	DEJLCHRMKBBNPV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1cnc(c1)[S](N)(=O)=O
SMILES	CACTVS	3.385	CC(C)n1cnc(c1)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1cc(nc1)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1cc(nc1)S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	71757215
SureChEMBL	20754559